an error about 'istwfk'

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jiangx3
Posts: 32
Joined: Fri Apr 30, 2010 9:33 pm

an error about 'istwfk'

Post by jiangx3 » Wed Jun 09, 2010 7:58 pm

Dear All,

I have a problem with input variable 'istwfk' and the error is as followings:


hdr_vs_dtset : WARNING - Mismatch in nkpt
Expected = 34 Found = 8

Subroutine Unknown:0:ERROR
Cannot continue, basic dimensions reported in the header do not agree with input file.
Check consistency between the content of the external file and the input file.
-P-0000
-P-0000 leave_new : decision taken to exit ...

bruneval
Posts: 40
Joined: Mon Aug 17, 2009 11:38 am

Re: an error about 'istwfk'

Post by bruneval » Thu Jun 10, 2010 10:02 am

Please, check carefully that you didn't change the k-point set along with the different runs.
ngkpt, shiftk etc... should be the same in all the steps of the GW calculation.

Fabien

jiangx3
Posts: 32
Joined: Fri Apr 30, 2010 9:33 pm

Re: an error about 'istwfk'

Post by jiangx3 » Thu Jun 10, 2010 2:53 pm

Dear Fabien,

Thank you very much for reply!
I think I make the same ngkpt and shiftk in all the steps of the GW calculation. Could you check the input file for me? I really appreciate your help.


Thanks and Best regards,
Xueping Jiang
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bruneval
Posts: 40
Joined: Mon Aug 17, 2009 11:38 am

Re: an error about 'istwfk'

Post by bruneval » Fri Jun 11, 2010 10:17 am

The shifts you used do not yield a regular grid in the full BZ.

Code: Select all

nshiftk1 4
shiftk1  0.5 0.5 0.0  # These shifts will be the same for all grids
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.0


For your hexagonal cell, it is usually advised to use either a single shift

Code: Select all

nshiftk 1
shiftk   0.0 0.0 0.5

or even safer no shift at all:

Code: Select all

nshiftk 1
shiftk   0.0 0.0 0.0


Try this and let me know the outcome.
Cheers,

Fabien

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